3-[(4-methoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228428
• Molecular Formular: C14H13NO5S
• Molecular Mass: 307.32172
• Monoisotopic Mass: 307.05144352
• SMILES: S(=O)(=O)(Nc1ccc(cc1)OC)c1cc(C(=O)O)ccc1
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H13NO5S/c1-20-12-7-5-11(6-8-12)15-21(18,19)13-4-2-3-10(9-13)14(16)17/h2-9,15H,1H3,(H,16,17)
• InChIKey: LHWPHUNFEGTNIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(4-methoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 3-(4-Methoxy-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD00658171
• PubChem SID: 164284338
• PubChem CID: 766535

CALCULATED PROPERTIES

• Acid pKa: 3.7436523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20325911
• LogD (pH = 7.4): -1.3970493
• Log P: 1.9608227
• Molar Refractivity: 76.6096 cm^3
• Polarizability: 30.09347 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.752

Product Information

• Purity: 95%